(5s,7s)-5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 213569
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(c4c5c(ccc4O)cccc5)N(C1)C3)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(O)ccc2c1cccc2)C
• InChI: InChI=1S/C23H28N2O2/c1-3-4-11-23-14-24-12-22(2,21(23)27)13-25(15-23)20(24)19-17-8-6-5-7-16(17)9-10-18(19)26/h5-10,20,26H,3-4,11-15H2,1-2H3/t20?,22-,23+
• InChIKey: ZRHALYVUKOPZIQ-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5S,7R)-5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164269479
• PubChem CID: 4868467

CALCULATED PROPERTIES

• Acid pKa: 8.050919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.190121
• LogD (pH = 7.4): 4.508249
• Log P: 4.425646
• Molar Refractivity: 107.2447 cm^3
• Polarizability: 43.353302 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds